3-[[1-(bromomethyl)cyclobutyl]methyl]pyrimidin-4-one

C10H13BrN2O — CID 65008044

IUPAC3-[[1-(bromomethyl)cyclobutyl]methyl]pyrimidin-4-one
SMILESO=c1ccncn1CC1(CBr)CCC1
InChIInChI=1S/C10H13BrN2O/c11-6-10(3-1-4-10)7-13-8-12-5-2-9(13)14/h2,5,8H,1,3-4,6-7H2
InChIKeyOEXHSDHSZIIMFQ-UHFFFAOYSA-N
MW257.13 g/mol
LogP1.81
Rot. Bonds3

About 3-[[1-(bromomethyl)cyclobutyl]methyl]pyrimidin-4-one

3-[[1-(bromomethyl)cyclobutyl]methyl]pyrimidin-4-one (PubChem CID 65008044) has the molecular formula C10H13BrN2O and a molecular weight of 257.13 g/mol. Its IUPAC name is 3-[[1-(bromomethyl)cyclobutyl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(bromomethyl)cyclobutyl]methyl]pyrimidin-4-one
PubChem CID65008044
Molecular FormulaC10H13BrN2O
Molecular Weight257.13 g/mol
Exact Mass256.02
IUPAC Name3-[[1-(bromomethyl)cyclobutyl]methyl]pyrimidin-4-one
SMILESO=c1ccncn1CC1(CBr)CCC1
InChIInChI=1S/C10H13BrN2O/c11-6-10(3-1-4-10)7-13-8-12-5-2-9(13)14/h2,5,8H,1,3-4,6-7H2
InChIKeyOEXHSDHSZIIMFQ-UHFFFAOYSA-N
XLogP1.81
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(bromomethyl)cyclobutyl]methyl]pyrimidin-4-one?
The IUPAC name of 3-[[1-(bromomethyl)cyclobutyl]methyl]pyrimidin-4-one (CID 65008044) is 3-[[1-(bromomethyl)cyclobutyl]methyl]pyrimidin-4-one.
What is the SMILES notation for 3-[[1-(bromomethyl)cyclobutyl]methyl]pyrimidin-4-one?
The canonical SMILES for 3-[[1-(bromomethyl)cyclobutyl]methyl]pyrimidin-4-one is O=c1ccncn1CC1(CBr)CCC1.
What is the InChIKey of 3-[[1-(bromomethyl)cyclobutyl]methyl]pyrimidin-4-one?
The InChIKey is OEXHSDHSZIIMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O/c11-6-10(3-1-4-10)7-13-8-12-5-2-9(13)14/h2,5,8H,1,3-4,6-7H2.
What are the key properties of 3-[[1-(bromomethyl)cyclobutyl]methyl]pyrimidin-4-one?
3-[[1-(bromomethyl)cyclobutyl]methyl]pyrimidin-4-one has a molecular weight of 257.13 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(bromomethyl)cyclobutyl]methyl]pyrimidin-4-one is sourced from PubChem (CID 65008044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).